N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide

C21H13N3O6 — CID 17172058

IUPACN-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H13N3O6/c25-19(22-13-3-10-17-18(11-13)21(27)23-20(17)26)12-1-6-15(7-2-12)30-16-8-4-14(5-9-16)24(28)29/h1-11H,(H,22,25)(H,23,26,27)
InChIKeyMCLDMUZWKWKVGF-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.52
Rot. Bonds5

About N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide

N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide (PubChem CID 17172058) has the molecular formula C21H13N3O6 and a molecular weight of 403.35 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide
PubChem CID17172058
Molecular FormulaC21H13N3O6
Molecular Weight403.35 g/mol
Exact Mass403.08
IUPAC NameN-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H13N3O6/c25-19(22-13-3-10-17-18(11-13)21(27)23-20(17)26)12-1-6-15(7-2-12)30-16-8-4-14(5-9-16)24(28)29/h1-11H,(H,22,25)(H,23,26,27)
InChIKeyMCLDMUZWKWKVGF-UHFFFAOYSA-N
XLogP3.52
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
CID 4048166
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
N-(3-iodophenyl)-4-(4-nitrophenoxy)benzamide
CID 1381387
N-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655
N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 130284062
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
4-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662519
4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662497

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide?
The IUPAC name of N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide (CID 17172058) is N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide?
The canonical SMILES for N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide is O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide?
The InChIKey is MCLDMUZWKWKVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O6/c25-19(22-13-3-10-17-18(11-13)21(27)23-20(17)26)12-1-6-15(7-2-12)30-16-8-4-14(5-9-16)24(28)29/h1-11H,(H,22,25)(H,23,26,27).
What are the key properties of N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide?
N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide has a molecular weight of 403.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide is sourced from PubChem (CID 17172058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).